3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide

C14H14ClN3S — CID 63089105

IUPAC3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2cccnc2)c(Cl)c1
InChIInChI=1S/C14H14ClN3S/c15-12-8-11(14(16)19)3-4-13(12)18-7-5-10-2-1-6-17-9-10/h1-4,6,8-9,18H,5,7H2,(H2,16,19)
InChIKeySTFIQCGETCNQKA-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.02
Rot. Bonds5

About 3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide

3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide (PubChem CID 63089105) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
PubChem CID63089105
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2cccnc2)c(Cl)c1
InChIInChI=1S/C14H14ClN3S/c15-12-8-11(14(16)19)3-4-13(12)18-7-5-10-2-1-6-17-9-10/h1-4,6,8-9,18H,5,7H2,(H2,16,19)
InChIKeySTFIQCGETCNQKA-UHFFFAOYSA-N
XLogP3.02
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine
CID 55026530
2-chloro-4-methyl-N-(2-pyridin-3-ylethyl)aniline
CID 63265079
2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 62948957
3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide
CID 114956238
2-chloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 31408601
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370
3-fluoro-4-(2-pyridin-4-ylethylamino)benzenecarbothioamide
CID 54944077
2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367976
3-methyl-4-(2-pyridin-3-ylethylamino)benzoic acid
CID 55107885
3,4-dichloro-N-(2-pyridin-3-ylethyl)aniline
CID 63265162
3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
CID 113412853

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide (CID 63089105) is 3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCc2cccnc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
The InChIKey is STFIQCGETCNQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c15-12-8-11(14(16)19)3-4-13(12)18-7-5-10-2-1-6-17-9-10/h1-4,6,8-9,18H,5,7H2,(H2,16,19).
What are the key properties of 3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide has a molecular weight of 291.81 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 63089105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).